>compound NADH_NADH
#instrument UPLC Q-Tof Premier, Waters
>formula C21H29N7O14P2
#smiles NC(=O)C(C5)=CN(C=C5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3)1
#RECORD LC-ESI-QTOF_train_data/PR100741.txt;LC-ESI-QTOF_train_data/PR100692.txt;LC-ESI-QTOF_train_data/PR100740.txt;LC-ESI-QTOF_train_data/PR100693.txt
>charge -1
>ionization [M-H]-
>parentmass 664.11697

>collision 30
78.9607 16.46
96.9711 5.894
134.0475 6.287
158.9255 10.16
272.9584 18.33
328.0496 10.51
329.048 5.132
346.058 8.703
397.0284 11.09
408.0141 9.459
409.0188 2.83
426.0258 2.973
427.023 3.053
664.1169 6.975

>collision 5-60
78.9603 8.565
96.972 1.777
134.0497 6.312
158.9254 3.085
211.0022 2.515
272.9626 1.777
312.9555 4.378
346.0578 3.081
408.0104 1.407
430.006 2.33
448.0127 5.528
463.972 1.35
485.9635 6.525
490.0278 1.971
527.965 2.061
540.0659 1.501
541.0693 4.331
542.0636 1.774
542.0909 1.615
557.9946 2.212
663.135 1.635
663.4788 3.267
663.527 2.929
663.9124 1.504
664.0099 11.22
664.1169 7.929
664.4997 1.583

>collision 5-60
78.9608 18.77
96.9689 5.166
134.0502 7.954
158.9281 9.915
272.9574 7.586
408.0178 5.87
541.0511 6.667
542.058 6.073
664.1169 34.13

>collision 30
78.9632 8.054
96.9696 3.107
134.0517 13.8
158.935 3.627
211.0079 2.027
272.9724 5.484
273.9734 2.029
312.9608 6.433
328.0609 1.979
328.9352 2.042
346.0602 5.122
370.7375 2.302
371.7307 3.798
372.7241 7.375
373.7275 7.322
374.7275 5.227
375.7277 5.476
376.7281 3.592
377.7244 2.28
397.028 2.144
408.0316 3.524
430.0064 6.255
448.0157 16.49
485.987 6.84
490.0321 9.275
664.5071 2.421

